Síntese e modelagem molecular do novo derivado indolinônico como candidato a antiinflamatório COX-2 seletivo

Anti-inflammatory drugs are known to be the most widely-marketed drugs in the world, despite their serious side effects, mainly on the gastrointestinal tract. Thus, there are constant efforts to discover new prototypes with improved therapeutic activity and safety for the patient. Since the advent of the computational chemistry, the theoretical study of the physiological behavior of a new compound and hence an understanding of its supposed mechanism of action have been made a lot more accessible. Thus, molecule-receptor mathematical modeling was applied to compound I (1-(2,6-dichlorophenyl)indolin-2-one), to predict theoretically its ability to inhibit, selectively, the COX-2 isoform of prostaglandin endoperoxide synthase (PGHS-2), and the best positions to introduce chemical groups and to make molecular modifications.

Estudo por simulação computacional da interação entre polieletrólitos fracos e macroíons esféricos

Pós-graduação em Biofísica Molecular - IBILCE

Caracterização química, propriedades ópticas e modelagem de filmes de carbono amorfo hidrogenado halogenado e similares produzidos por deposição à plasma

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Modelagem em simulação computacional do cristal e superfícies do BaZr'O IND. 3' e SrZrO IND. 3': propriedades eletrônicas e estruturais

Pós-graduação em Ciência e Tecnologia de Materiais - FC

Simulação computacional e síntese de polímero molecularmente impresso para extração em fase sólida (MISPE) de ciprofloxacina em urina

Pós-graduação em Química - IQ

Estudo eletroquímico e computacional de inibidores voláteis de corrosão adsorvidos sobre zinco

Pós-graduação em Química - IQ

Análise de uma câmara de combustão em escala piloto através de fluidodinâmica computacional

This work aims to examine, the behavior of a combustion chamber in pilot scale, coupled to a regenerative burner. The objective is to obtain a computational domain capable of supporting a simulation of conventional combustion and flameless combustion regimes. The objective is to obtain independence of mesh, analysis of the velocity fields of the fluid within the chamber, temperature and concentration profiles of the species emitted during the combustion process

Modelagem e Simulação Computacional das propriedades estruturais, eletrônicas e constantes elásticas do ZnO

The electronic, structural properties and elastic constants of the wurtzite phase of zinc oxide, ZnO, was investigated using computer simulation at Density Functional Theory level, with B3LYP hybrid functional and Hartree-Fock methodology. The electronic properties as well the band energy was investigated through the analysis of the band structures and density of states (DOS), and the mechanical properties was studied through the calculus of the elastic constants C11, C33, C44, C12 e C13. The results are in good agreement with experimental data found in the literature and in accordance with results obtained by another theoretical methodology

Identificação de categorias retóricas sentenciais em abstracts de Química

Abstracts of scientific articles offer the first contact their readers have with the issues and results presented by the article, thus having a pivotal screening role. Due to their importance, they need to be well written, taking into account their genre-specific rules. Several studies have aimed at describing its particular textual structure, its rubric, though there is still much data to be amassed. The purpose of this work was to analyze a corpus of Chemistry abstracts, seeking the rhetoric categories that structure them in the sentence level and to describe its rubric. In order to do that, we have used lexical and grammatical evidence to categorise the rhetoric role each sentence has. We have found that the expected structure occurs, the main rhetoric focus being the presentation of results in the vast majority of cases. Furthermore, the occurrence of certain categories may depend on the size of the abstract, and certain rhetoric roles are embedded in others, especially the one describing method. The corpus has yet to be expanded to offer further results, two of them being to help non-native writers to better structure the textual level of their works and to build a software of automatic analysis of abstracts

Degradação química e fotoquímica do organofosforado paraoxona

Pós-graduação em Química - IBILCE

Estudo de caso: do desenvolvimento a aplicação de um jogo computacional para o ensino da tabela periódica

The chemistry is a science little adored by students, because it is a modeling science. The study in chemistry needs a little of abstraction to be able to view something that can not being viewed, that is why chemistry uses many models and tools. The periodic table is a tool useful, but complicated to be understood, where many students end up just decorating for a test, and losing interest in class. The use of ludic games is a way to facilitate the teaching-learning process, because a game has rules to be followed, so the student will get involved to the content to be studied in addition to having to respect rules. Therefore, it is needed that teachers make their lectures more attractive for their students. This work has analyzed an alternative method for teaching the periodic table using basic computer resources, in order to propose a ludic game to a different class, seeking to get the students attention in order to facilitate the understanding of the content